element(s): ['Br', 'Cl'] AFLOW prototype label: AB_oC8_36_a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5398', '0.6688639', '1.0385819', '0.00074690504', '0.87610833', '0.27982258', '0.12389167'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cl'] representative atom coordinates = [[0.0000000e+00 7.4690504e-04 8.7610833e-01] [0.0000000e+00 2.7982258e-01 1.2389167e-01]] spacegroup = 36 cell = [[7.5398, 0, 0], [0, 5.0431, 0], [0, 0, 7.8307]] ========================================= Step Time Energy fmax BFGS: 0 12:01:30 -26.494225 7.276943 BFGS: 1 12:01:31 -27.376730 7.153459 BFGS: 2 12:01:31 -28.197598 6.929946 BFGS: 3 12:01:31 -28.947188 6.589528 BFGS: 4 12:01:31 -29.615545 6.115124 BFGS: 5 12:01:31 -30.197361 5.517098 BFGS: 6 12:01:31 -30.693348 4.808481 BFGS: 7 12:01:31 -31.111577 4.021046 BFGS: 8 12:01:31 -31.465228 3.171189 BFGS: 9 12:01:31 -31.772517 2.310647 BFGS: 10 12:01:31 -32.055811 2.389616 BFGS: 11 12:01:31 -32.334927 2.494128 BFGS: 12 12:01:31 -32.623303 2.626254 BFGS: 13 12:01:31 -32.908932 2.811875 BFGS: 14 12:01:32 -33.198097 3.317093 BFGS: 15 12:01:32 -33.493393 3.813537 BFGS: 16 12:01:32 -33.791045 4.324273 BFGS: 17 12:01:32 -34.091382 4.851291 BFGS: 18 12:01:32 -34.402213 5.391072 BFGS: 19 12:01:32 -34.731960 5.908111 BFGS: 20 12:01:32 -35.094638 6.377975 BFGS: 21 12:01:32 -35.505630 6.774417 BFGS: 22 12:01:32 -35.975662 7.083447 BFGS: 23 12:01:32 -36.510351 7.316859 BFGS: 24 12:01:32 -37.113048 7.459004 BFGS: 25 12:01:32 -37.768719 7.596252 BFGS: 26 12:01:32 -38.441241 7.784806 BFGS: 27 12:01:32 -39.203762 7.789878 BFGS: 28 12:01:32 -40.026937 7.738421 BFGS: 29 12:01:33 -40.903034 7.656157 BFGS: 30 12:01:33 -41.826463 7.563970 BFGS: 31 12:01:33 -42.797000 7.471053 BFGS: 32 12:01:33 -43.813660 7.376499 BFGS: 33 12:01:33 -44.878657 7.291414 BFGS: 34 12:01:33 -45.993013 7.514977 BFGS: 35 12:01:33 -47.158030 7.906448 BFGS: 36 12:01:33 -48.378831 8.318378 BFGS: 37 12:01:33 -49.659777 8.741886 BFGS: 38 12:01:33 -50.998942 9.189126 BFGS: 39 12:01:33 -52.400199 9.668785 BFGS: 40 12:01:33 -53.865686 10.180040 BFGS: 41 12:01:33 -55.400222 10.742482 BFGS: 42 12:01:33 -57.001749 11.320810 BFGS: 43 12:01:33 -58.678371 11.910721 BFGS: 44 12:01:33 -60.433868 12.532442 BFGS: 45 12:01:33 -62.270022 13.184244 BFGS: 46 12:01:33 -64.186425 13.870106 BFGS: 47 12:01:33 -66.185526 14.591282 BFGS: 48 12:01:34 -68.272884 15.364675 BFGS: 49 12:01:34 -70.440538 16.160915 BFGS: 50 12:01:34 -72.692328 16.995853 BFGS: 51 12:01:34 -75.027757 17.870350 BFGS: 52 12:01:34 -77.446053 18.785289 BFGS: 53 12:01:34 -79.944412 19.755316 BFGS: 54 12:01:34 -82.522425 20.790690 BFGS: 55 12:01:34 -85.170506 21.844196 BFGS: 56 12:01:34 -87.887533 22.975432 BFGS: 57 12:01:34 -90.658318 24.097298 BFGS: 58 12:01:34 -93.496281 25.278558 BFGS: 59 12:01:34 -96.396561 26.500255 BFGS: 60 12:01:34 -99.350033 27.738714 BFGS: 61 12:01:34 -102.350450 29.022087 BFGS: 62 12:01:34 -105.398103 30.323617 BFGS: 63 12:01:34 -108.483072 31.657229 BFGS: 64 12:01:34 -111.598781 32.999462 BFGS: 65 12:01:34 -114.741781 34.356390 BFGS: 66 12:01:34 -117.913949 35.716707 BFGS: 67 12:01:34 -121.108251 37.168617 BFGS: 68 12:01:35 -124.329846 38.557926 BFGS: 69 12:01:35 -127.576578 39.904685 BFGS: 70 12:01:35 -130.831320 41.242161 BFGS: 71 12:01:35 -134.107049 42.498191 BFGS: 72 12:01:36 -137.390472 43.684844 BFGS: 73 12:01:36 -140.655385 44.725632 BFGS: 74 12:01:36 -143.893409 45.679565 BFGS: 75 12:01:36 -147.105735 46.440302 BFGS: 76 12:01:36 -150.250975 46.987472 BFGS: 77 12:01:37 -153.299541 47.278008 BFGS: 78 12:01:37 -156.197958 47.284979 BFGS: 79 12:01:37 -158.990426 47.013457 BFGS: 80 12:01:37 -161.801049 46.407958 BFGS: 81 12:01:37 -164.681479 45.365723 BFGS: 82 12:01:37 -167.637104 43.801678 BFGS: 83 12:01:37 -170.681266 41.548023 BFGS: 84 12:01:37 -173.767564 38.484406 BFGS: 85 12:01:37 -176.776262 34.495675 BFGS: 86 12:01:37 -179.517910 29.145059 BFGS: 87 12:01:37 -181.921360 22.237689 BFGS: 88 12:01:37 -183.622578 13.613589 BFGS: 89 12:01:37 -184.511920 3.127835 BFGS: 90 12:01:37 -184.610556 3.911279 BFGS: 91 12:01:37 -184.646547 3.854309 BFGS: 92 12:01:37 -184.741508 2.056626 BFGS: 93 12:01:37 -184.785740 0.406789 BFGS: 94 12:01:38 -184.794613 0.135682 BFGS: 95 12:01:38 -184.795867 0.117191 BFGS: 96 12:01:38 -184.796177 0.028471 BFGS: 97 12:01:38 -184.796185 0.005316 BFGS: 98 12:01:38 -184.796185 0.001035 BFGS: 99 12:01:38 -184.796185 0.000351 BFGS: 100 12:01:38 -184.796185 0.000049 BFGS: 101 12:01:38 -184.796185 0.000006 BFGS: 102 12:01:38 -184.796185 0.000000 BFGS: 103 12:01:38 -184.796185 0.000000 BFGS: 104 12:01:38 -184.796185 0.000000 Minimization converged after 104 steps. Maximum force component: 3.2799853882470396e-10 eV/Angstrom Maximum stress component: 1.4989295263294745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[4.81482486e-35 3.60373357e-13 8.75000000e-01] [6.10728102e-35 1.00000000e+00 3.75000000e-01] [5.00000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 5.00000000e-01 3.75000000e-01] [0.00000000e+00 5.00000000e-01 1.25000000e-01] [8.25197034e-36 5.00000000e-01 6.25000000e-01] [5.00000000e-01 8.10462808e-14 1.25000000e-01] [5.00000000e-01 1.00000000e+00 6.25000000e-01]] cellpar = Cell([3.543982852578081, 3.5439828525747012, 4.691973697976811]) forces = [[ 0.00000000e+00 -3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 -3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 3.27998539e-10 2.57685478e-10] [ 0.00000000e+00 -7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 -7.74788937e-11 -2.57684474e-10] [ 0.00000000e+00 7.74788937e-11 -2.57684474e-10]] stress = [-9.54887423e-11 -1.49892953e-10 -1.19033319e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -23.099523158885848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oC8_36_a_a, while relaxed is AB_tP2_123_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.